2-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 377562
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n12c(nc(cc1=O)CN1C[C@@H]3N(C[C@H](C1)CC3)Cc1ccccc1)cccc2
• Canonical SMILES: O=c1cc(CN2C[C@@H]3CC[C@H](C2)N(C3)Cc2ccccc2)nc2n1cccc2
• InChI: InChI=1S/C23H26N4O/c28-23-12-20(24-22-8-4-5-11-27(22)23)16-25-13-19-9-10-21(17-25)26(15-19)14-18-6-2-1-3-7-18/h1-8,11-12,19,21H,9-10,13-17H2/t19-,21+/m0/s1
• InChIKey: SHTQTYOTRIEOQJ-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 2-{[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.70663077
• LogD (pH = 7.4): 1.4220072
• Log P: 2.5436544
• 摩尔折射率: 114.5028 cm^3
• 极化性: 42.99851 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.22
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4